[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C20H27NO5S3 — CID 17411279

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc(C2SCCS2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27NO5S3/c1-14(2)11-21(17-7-10-29(24,25)13-17)18(22)12-26-19(23)15-3-5-16(6-4-15)20-27-8-9-28-20/h3-6,14,17,20H,7-13H2,1-2H3
InChIKeyFMBJKUFEUSATEB-UHFFFAOYSA-N
MW457.64 g/mol
LogP2.99
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 17411279) has the molecular formula C20H27NO5S3 and a molecular weight of 457.64 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID17411279
Molecular FormulaC20H27NO5S3
Molecular Weight457.64 g/mol
Exact Mass457.11
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccc(C2SCCS2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H27NO5S3/c1-14(2)11-21(17-7-10-29(24,25)13-17)18(22)12-26-19(23)15-3-5-16(6-4-15)20-27-8-9-28-20/h3-6,14,17,20H,7-13H2,1-2H3
InChIKeyFMBJKUFEUSATEB-UHFFFAOYSA-N
XLogP2.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 6600330
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706091
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4527985
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702651
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2997805
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40834653
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2551006
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 41076534

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 17411279) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is CC(C)CN(C(=O)COC(=O)c1ccc(C2SCCS2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is FMBJKUFEUSATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5S3/c1-14(2)11-21(17-7-10-29(24,25)13-17)18(22)12-26-19(23)15-3-5-16(6-4-15)20-27-8-9-28-20/h3-6,14,17,20H,7-13H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 457.64 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 17411279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).